Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Ge diamond LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [5.336996629834175] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.01098989 0. 0. ] [ 0. 16.01098989 0. ] [ 0. 0. 16.01098989]] Unrelaxed Cell Vector: [16.010989889502525, 0.0, 16.010989889502525, 0.0, 0.0, 16.010989889502525] Unrelaxed Cell Energy: -1813.2078890099872 Energy of Unrelaxed Cell With Vacancy: -1813.2078890099872 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:58 -1796.418927* 4.4799 FIRE: 1 18:32:58 -1797.141455* 3.6211 FIRE: 2 18:32:58 -1798.320376* 2.9584 FIRE: 3 18:32:58 -1800.055027* 3.1866 FIRE: 4 18:32:58 -1802.164379* 3.8973 FIRE: 5 18:32:58 -1804.650068* 4.7705 FIRE: 6 18:32:58 -1807.537679* 5.6412 FIRE: 7 18:32:58 -1810.857236* 6.4410 FIRE: 8 18:32:58 -1814.611407* 7.0585 FIRE: 9 18:32:58 -1818.726830* 7.1806 FIRE: 10 18:32:58 -1822.971460* 6.0489 FIRE: 11 18:32:58 -1826.834040* 4.3604 FIRE: 12 18:32:58 -1829.634722* 6.0578 FIRE: 13 18:32:58 -1831.912080* 14.2448 FIRE: 14 18:32:58 -1835.582682* 10.2473 FIRE: 15 18:32:58 -1838.596555* 2.8639 FIRE: 16 18:32:58 -1840.152573* 12.5429 FIRE: 17 18:32:58 -1843.106299* 10.1272 FIRE: 18 18:32:58 -1845.866641* 5.6746 FIRE: 19 18:32:58 -1847.629575* 14.6648 FIRE: 20 18:32:58 -1850.843395* 2.5267 FIRE: 21 18:32:58 -1853.079748* 11.5526 FIRE: 22 18:32:58 -1856.383321* 6.2352 FIRE: 23 18:32:58 -1859.360050* 9.0862 FIRE: 24 18:32:58 -1862.910302* 8.0322 FIRE: 25 18:32:58 -1866.771784* 4.7430 FIRE: 26 18:32:58 -1870.824230* 7.2451 FIRE: 27 18:32:58 -1875.420069* 4.0176 FIRE: 28 18:32:58 -1880.029828* 6.2701 FIRE: 29 18:32:58 -1885.123487* 4.5634 FIRE: 30 18:32:58 -1890.293013* 4.7503 FIRE: 31 18:32:58 -1895.623062* 4.8539 FIRE: 32 18:32:58 -1901.154002* 4.8495 FIRE: 33 18:32:58 -1906.682208* 4.6936 FIRE: 34 18:32:58 -1912.218878* 4.3217 FIRE: 35 18:32:58 -1917.682846* 3.7217 FIRE: 36 18:32:58 -1922.886109* 3.7542 FIRE: 37 18:32:58 -1927.754506* 3.7355 FIRE: 38 18:32:58 -1932.346384* 3.8169 FIRE: 39 18:32:58 -1936.848567* 5.5221 FIRE: 40 18:32:58 -1941.565704* 6.8053 FIRE: 41 18:32:59 -1946.728956* 7.0557 FIRE: 42 18:32:59 -1952.268922* 6.2022 FIRE: 43 18:32:59 -1957.849437* 4.6926 FIRE: 44 18:32:59 -1963.133641* 3.4582 FIRE: 45 18:32:59 -1968.014620* 3.6263 FIRE: 46 18:32:59 -1972.651751* 4.7978 FIRE: 47 18:32:59 -1977.334768* 5.8938 FIRE: 48 18:32:59 -1982.307916* 6.4026 FIRE: 49 18:32:59 -1987.632830* 6.1591 FIRE: 50 18:32:59 -1993.150716* 5.2751 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -584.292883 Iterations: 355 Function evaluations: 670 Current VFE: -584.2928833670057 Energy of Supercell: -1813.2078890099872 Unrelaxed Cell Volume: 4104.446033793494 Current Relaxed Cell Volume: 3054.252378013271 Current Relaxation Volume: 1050.1936557802233 Current Cell: [[ 8.16785704e+00 0.00000000e+00 0.00000000e+00] [-7.90326696e-04 1.93374140e+01 0.00000000e+00] [ 7.31963199e-04 -5.37051623e-04 1.93374141e+01]] System Collapsed. Volume significantly changed.